Compound Detail
CHEMBL476940
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COc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL476940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQJYKHCACNIJAZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
3.10
ALogP
13
HBA
0
HBD
170.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.52 | 6.52 | 302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 302.0 | nM | 6.52 | Inhibition of rat lens aldose reductase | 18585047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine